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JK4

JK4
Name:	6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H26 F4 N4 O
SMILES:	Fc1cccc(c1F)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1
Definition date:	2011-07-25
Last modified:	2011-09-23
Identifier:	6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

JK5

JK5
Name:	6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H26 Cl F3 N4 O
SMILES:	Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H26ClF3N4O/c1-13-4-18(29-20(26)5-13)6-14-10-28-11-19(14)30-3-2-27-12-21(24,25)15-7-16(22)9-17(23)8-15/h4-5,7-9,14,19,27-28H,2-3,6,10-12H2,1H3,(H2,26,29)/t14-,19+/m1/s1
Definition date:	2011-07-25
Last modified:	2011-09-23
Identifier:	6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

SMA

SMA
Name:	STIGMATELLIN A
Formula:	C30 H42 O7
SMILES:	CO[CH](C=CC=CC(C)=CC)[CH](C)[CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
InChi:	InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12?,18-10+/t19-,21+,22-,29-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-09-20
Identifier:	2-[(3S,4S,5S,6S,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dimethoxy-3-methyl-8-oxidanyl-chromen-4-one

DSH

DSH
Name:	5'-S-(3-aminopropyl)-5'-thioadenosine
Formula:	C13 H20 N6 O3 S
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N
InChi:	InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2011-05-12
Last modified:	2011-09-16
Identifier:	5'-S-(3-aminopropyl)-5'-thioadenosine

ANK

ANK
Name:	9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
Formula:	C10 H17 N6 O12 P3
SMILES:	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m0/s1
Definition date:	2010-09-13
Last modified:	2011-09-02
Identifier:	9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine

30A

30A
Name:	6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID
Formula:	C14 H10 Cl N3 O3
SMILES:	O=C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2
InChi:	InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21)
Definition date:	2011-03-16
Last modified:	2011-08-19
Identifier:	6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6BC

6BC
Name:	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C14 H9 Cl N4 O
SMILES:	Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3
InChi:	InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2
Definition date:	2011-03-11
Last modified:	2011-08-19
Identifier:	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

S0N

S0N
Name:	o-succinylbenzoyl-N-coenzyme A
Formula:	C32 H45 N8 O20 P3
SMILES:	O=C(O)c1ccccc1C(=O)CCC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:	InChI=1S/C32H45N8O20P3/c1-32(2,26(45)29(46)36-10-9-22(43)35-12-11-34-21(42)8-7-19(41)17-5-3-4-6-18(17)31(47)48)14-57-63(54,55)60-62(52,53)56-13-20-25(59-61(49,50)51)24(44)30(58-20)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,47,48)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51)/t20-,24-,25-,26+,30-/m1/s1
Definition date:	2011-08-05
Last modified:	2011-08-19
Identifier:	2-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,22-tetraoxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-yl}benzoic acid (non-preferred name)

MW5

MW5
Name:	6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
Formula:	C12 H9 Cl N4 O
SMILES:	ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3
InChi:	InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
Definition date:	2011-03-11
Last modified:	2011-08-19
Identifier:	6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one

2IA

2IA
Name:	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
Formula:	C10 H13 I N5 O6 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O
InChi:	InChI=1S/C10H13IN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4?,5-,7-,10-/m1/s1
Definition date:	2011-06-10
Last modified:	2011-08-12
Identifier:	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)

RYJ

RYJ
Name:	4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
Formula:	C9 H9 F3 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)F)cc1
InChi:	InChI=1S/C9H9F3N2O3S/c10-9(11,12)5-14-8(15)6-1-3-7(4-2-6)18(13,16)17/h1-4H,5H2,(H,14,15)(H2,13,16,17)
Definition date:	2011-05-13
Last modified:	2011-08-05
Identifier:	4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide

RYV

RYV
Name:	N-ethyl-4-sulfamoylbenzamide
Formula:	C9 H12 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC)cc1
InChi:	InChI=1S/C9H12N2O3S/c1-2-11-9(12)7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14)
Definition date:	2011-05-13
Last modified:	2011-08-05
Identifier:	N-ethyl-4-sulfamoylbenzamide

RYX

RYX
Name:	N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide
Formula:	C10 H9 F5 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1
InChi:	InChI=1S/C10H9F5N2O3S/c11-9(12,10(13,14)15)5-17-8(18)6-1-3-7(4-2-6)21(16,19)20/h1-4H,5H2,(H,17,18)(H2,16,19,20)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide

RYY

RYY
Name:	N-propyl-4-sulfamoylbenzamide
Formula:	C10 H14 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCCC)cc1
InChi:	InChI=1S/C10H14N2O3S/c1-2-7-12-10(13)8-3-5-9(6-4-8)16(11,14)15/h3-6H,2,7H2,1H3,(H,12,13)(H2,11,14,15)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-propyl-4-sulfamoylbenzamide

RYZ

RYZ
Name:	N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide
Formula:	C11 H9 F7 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChi:	InChI=1S/C11H9F7N2O3S/c12-9(13,10(14,15)11(16,17)18)5-20-8(21)6-1-3-7(4-2-6)24(19,22)23/h1-4H,5H2,(H,20,21)(H2,19,22,23)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide

RZ0

RZ0
Name:	N-butyl-4-sulfamoylbenzamide
Formula:	C11 H16 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCCCC)cc1
InChi:	InChI=1S/C11H16N2O3S/c1-2-3-8-13-11(14)9-4-6-10(7-5-9)17(12,15)16/h4-7H,2-3,8H2,1H3,(H,13,14)(H2,12,15,16)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-butyl-4-sulfamoylbenzamide

RZ1

RZ1
Name:	N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide
Formula:	C12 H9 F9 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChi:	InChI=1S/C12H9F9N2O3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-23-8(24)6-1-3-7(4-2-6)27(22,25)26/h1-4H,5H2,(H,23,24)(H2,22,25,26)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide

RZ5

RZ5
Name:	N-pentyl-4-sulfamoylbenzamide
Formula:	C12 H18 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCCCCC)cc1
InChi:	InChI=1S/C12H18N2O3S/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H2,13,16,17)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-pentyl-4-sulfamoylbenzamide

RZ7

RZ7
Name:	4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide
Formula:	C13 H9 F11 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChi:	InChI=1S/C13H9F11N2O3S/c14-9(15,10(16,17)11(18,19)12(20,21)13(22,23)24)5-26-8(27)6-1-3-7(4-2-6)30(25,28)29/h1-4H,5H2,(H,26,27)(H2,25,28,29)
Definition date:	2011-05-17
Last modified:	2011-08-05
Identifier:	4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide

RZ8

RZ8
Name:	N-hexyl-4-sulfamoylbenzamide
Formula:	C13 H20 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCCCCCC)cc1
InChi:	InChI=1S/C13H20N2O3S/c1-2-3-4-5-10-15-13(16)11-6-8-12(9-7-11)19(14,17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H2,14,17,18)
Definition date:	2011-05-17
Last modified:	2011-08-05
Identifier:	N-hexyl-4-sulfamoylbenzamide

TCH

TCH
Name:	TAUROCHOLIC ACID
Formula:	C26 H45 N O7 S
SMILES:	O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
InChi:	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-08-04
Identifier:	2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

FNK

FNK
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:	C32 H43 N9 O16 P2
SMILES:	Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(C)C
InChi:	InChI=1S/C32H43N9O16P2/c1-13(2)5-21(44)41-17-7-15(4)14(3)6-16(17)39(29-23(41)30(48)38-32(49)37-29)8-18(42)24(45)19(43)9-54-58(50,51)57-59(52,53)55-10-20-25(46)26(47)31(56-20)40-12-36-22-27(33)34-11-35-28(22)40/h6-7,11-13,18-20,24-26,31,42-43,45-47H,5,8-10H2,1-4H3,(H,50,51)(H,52,53)(H2,33,34,35)(H2,37,38,48,49)/t18-,19+,20+,24-,25+,26+,31+/m0/s1
Definition date:	2011-07-11
Last modified:	2011-07-27
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

SX0

SX0
Name:	(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
Formula:	C15 H20 Br N5 O5 S
SMILES:	O=C(O)C(N)CCSCC3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
Definition date:	2011-07-20
Last modified:	2011-07-22
Identifier:	(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)

00P

00P
Name:	(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
Formula:	C22 H29 N5 O5 S
SMILES:	O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4
InChi:	InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1
Definition date:	2010-10-28
Last modified:	2011-07-13
Identifier:	(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

00R

00R
Name:	(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
Formula:	C24 H29 N7 O5 S
SMILES:	O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5
InChi:	InChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)/t16-,17-,20-/m0/s1
Definition date:	2010-10-28
Last modified:	2011-07-13
Identifier:	(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

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